Xinyan Wang

9PUBLICATIONS
23CO-AUTHORS
Computational chemistryReaction engineering (excl. nuclear reactions)Electrical energy generation (incl. renewables, excl. photovoltaics)Structural biology (incl. macromolecular modelling)Computational methods in fluid flow, heat and mass transfer (incl. computational fluid dynamics)
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Publications (9)

|Aug 11, 2026
Improving Binding Free Energy Predictions with Swap Monte Carlo for Water Sampling.

|Jul 22, 2026
Precise DNA base editing using AlphaFold3-based contact modelling.

|May 28, 2026
Efficient and Precise Force Field Optimization for Biomolecules Using DPA-3.

|May 15, 2026
Terminal-Flip Monte Carlo: Accelerating the Convergence of Molecular Dynamics and Alchemical Free Energy Calculations.

|Aug 11, 2025
Observation of dendrite formation at Li metal-electrolyte interface by a machine-learning enhanced constant potential framework.

Taiping Hu, Haichao Huang, Guobing Zhou

|Feb 09, 2023
Capturing coacervate formation and protein partition by molecular dynamics simulation.

Yang Liu, Xinyan Wang, Zhili Wan

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Frequent Collaborators

3 joint publications

Ying-Lung Steve Tse

3 joint publications

Hang Zheng

2 joint publications

Han Wen

1 joint publications

Jonathan Wong